1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid

C11H20N2O2S — CID 174844768

IUPAC1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
SMILESCCC(C)n1ccnc1.CSCCC(=O)O
InChIInChI=1S/C7H12N2.C4H8O2S/c1-3-7(2)9-5-4-8-6-9;1-7-3-2-4(5)6/h4-7H,3H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyGRJIOOCKLUWQPW-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.68
Rot. Bonds5

About 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid

1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid (PubChem CID 174844768) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid.

Molecular Properties

Compound Name1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
PubChem CID174844768
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid
SMILESCCC(C)n1ccnc1.CSCCC(=O)O
InChIInChI=1S/C7H12N2.C4H8O2S/c1-3-7(2)9-5-4-8-6-9;1-7-3-2-4(5)6/h4-7H,3H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyGRJIOOCKLUWQPW-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
CID 18651594
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
1-imidazol-1-yl-3-methylsulfanylpropan-1-one
CID 22096765
carbonic acid;1-propan-2-ylimidazole
CID 175084414
1-butan-2-ylazepan-2-one;1-butan-2-ylimidazole
CID 158819100
10-imidazol-1-yloctadecanoic acid
CID 86691655
2-imidazol-1-ylpropanoic acid
CID 16788764
1-imidazol-1-ylpropyl acetate
CID 126696666
1-hexan-3-ylimidazole
CID 54145075
5-imidazol-1-ylhexan-3-amine
CID 122542899

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid?
The IUPAC name of 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid (CID 174844768) is 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid.
What is the SMILES notation for 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid?
The canonical SMILES for 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid is CCC(C)n1ccnc1.CSCCC(=O)O.
What is the InChIKey of 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid?
The InChIKey is GRJIOOCKLUWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C4H8O2S/c1-3-7(2)9-5-4-8-6-9;1-7-3-2-4(5)6/h4-7H,3H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid?
1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid has a molecular weight of 244.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylimidazole;3-methylsulfanylpropanoic acid is sourced from PubChem (CID 174844768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).